Berlin 2018 – wissenschaftliches Programm
MM 47.3: Poster
Mittwoch, 14. März 2018, 18:30–19:45, Poster C
Metal-organic frameworks (MOFs): mechanical properties, electronic structure and molecular magnetism — •Sebastian Schwalbe1, Kai Trepte2, and Jens Kortus1 — 1TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany — 2Central Michigan University, Department of Physics, USA
Density functional theory is applied to determine the electronic structure of metal-organic frameworks (MOFs) based on special model systems .
Within this contribution the authors discuss the possibility to tune the electronic structure
by adjusting the local magnetism represented by single molecule magnets (SMMs) and their local transition metal centers within three-dimensional MOFs .
Further, it is discussed that model systems can be used to calculate the magnetic shielding within MOFs . Finally, the authors want to emphasize that the understanding
of several mechanical properties (pore sizes, void volume, accessible volume, pore-size distribution and elastic properties) is essential for experimentalists and
the interpretation of measured values.
 K. Trepte et al., PCCP, vol. 17, pp. 17122-17129, 2015
S. Schwalbe et al., PCCP, vol. 18, pp. 8075-8080, 2016
K. Trepte et al., PCCP, vol. 19, pp. 10020-10027, 2017